Theoretical insights into TM@PHEs as single-atom catalysts for water splitting based on density functional theory
Literature Information
Yongzhen Jiang, Wenxu Zou, Yadong Li, Yingxiang Cai
Single-atom catalysis is the new frontier of heterogeneous catalysis and has attracted considerable attention as it exhibits great potential in hydrogen evolution to mitigate energy crisis and environmental issues. The support materials for single-atom catalysts (SACs) play a significant role in stabilizing the metal atoms, preventing their aggregation, and enhancing the catalytic activity. Two-dimensional sp2 hybridized PHE–graphene might be a real support for SACs due to the potential energy well induced by its enneagon, hexagon and pentagon carbon rings. In this study, eleven transition metal (TM) atoms adsorbed on PHE–graphene (TM@PHEs) are taken into account based on density functional theory (DFT) and PHE-graphene is proved to be an ideal single-atom carrier for water splitting. In particular, the TM@PHEs (TM = Fe, Ni, Ru, and Pd) exhibit high catalytic activity toward the hydrogen evolution reaction (HER). The reaction path of water splitting is also determined. Due to their much lower energy barrier, both Fe@PHE and Ru@PHE are more promising SACs. In addition, the charge density difference, Bader charge analysis and spin projected density of states (PDOS) are investigated.
Related Literature
Tropospheric oxidation of methyl hydrotrioxide (CH3OOOH) by hydroxyl radical
Josep M. Anglada, Albert Solé
DOI: 10.1039/C8CP04486D
Designing a porous-crystalline structure of β-Ga2O3: a potential approach to tune its opto-electronic properties
Swastika Banerjee, Xiangwei Jiang, Lin-Wang Wang
DOI: 10.1039/C7CP08565F
Photogalvanic effect induced fully spin polarized current and pure spin current in zigzag SiC nanoribbons
Jian Wang
DOI: 10.1039/C8CP05046E
pH-Induced evolution of surface patterns in micelles assembled from dirhamnolipids: dissipative particle dynamics simulation
Jianchang Xu, Shuangqing Sun, Zhikun Wang, Shiyuan Peng, Songqing Hu, Lijuan Zhang
DOI: 10.1039/C8CP00751A
Naturally occurring quaternary benzo[c]phenanthridine alkaloids selectively stabilize G-quadruplexes
Petra Jarosova, Petr Paroulek, Michal Rajecky, Veronika Rajecka, Eva Taborska, Ramon Eritja, Anna Aviñó, Stefania Mazzini, Raimundo Gargallo, Petr Taborsky
DOI: 10.1039/C8CP02681E
Aggregation response of triglyceride hydrolysis products in cyclohexane and triolein
Sampsa Vierros, Monika Österberg, Maria Sammalkorpi
DOI: 10.1039/C8CP05104F
Quantifying structure dependent responses in Li-ion cells with excess Li spinel cathodes: matching voltage and entropy profiles through mean field models
Steffen Schlueter, Ronny Genieser, Daniel Richards
DOI: 10.1039/C8CP02989J
The RbSr 2Σ+ ground state investigated via spectroscopy of hot and ultracold molecules‡
Alessio Ciamei, Jacek Szczepkowski, Alex Bayerle, Vincent Barbé, Lukas Reichsöllner, Slava M. Tzanova, Chun-Chia Chen, Benjamin Pasquiou, Anna Grochola, Pawel Kowalczyk, Wlodzimierz Jastrzebski, Florian Schreck
DOI: 10.1039/C8CP03919D
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure 4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/869/869335-75-1-a9d0.webp)
![Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure Methyl 4-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)bicyclo[2.2.2]octane-1-carboxylate structure](https://static.chemtradehub.com/structs/943/943845-74-7-b7e5.webp)


